DFT study on the adsorption of NO on iron tape‐porphyrin

DFT study on the adsorption of NO on iron tape‐porphyrin
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DOI：
10.1002/sia.2841
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发表时间：
2008-06
期刊：
Surface and Interface Analysis
影响因子：
1.7
通讯作者：
T. Nguyen;Mary Clare Sison Escaño;Nobuaki Shimoji;H. Nakanishi;H. Kasai
T. Nguyen;Mary Clare Sison Escaño;Nobuaki Shimoji;H. Nakanishi;H. Kasai
中科院分区：
化学4区
文献类型：
--
作者：
T. Nguyen;Mary Clare Sison Escaño;Nobuaki Shimoji;H. Nakanishi;H. Kasai

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研究了铁带卟啉及其与NO配合物的电子性质。我们发现在稳定位置，Fe - N - O角约为148°。在电子性质方面，导电带和价带之间存在能隙。我们将这些电子性质的变化归因于铁原子的dxz， dyz和dzz轨道与NO分子的π*轨道的强相互作用。版权所有©2008 John Wiley & Sons， Ltd
We have investigated the electronic properties of iron tape‐porphyrin and its complex with NO. We found that at the stable position, Fe‐N‐O angle is about 148° . As regards the electronic properties, there appears an energy gap between conduction band and valence band. We attribute these changes in electronic properties to the strong interaction involving the dxz, dyz and dzz orbitals of the Fe atoms and the π* orbitals of NO molecule. Copyright © 2008 John Wiley & Sons, Ltd.